About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 166517388) has the molecular formula C23H18F3N3O3
and a molecular weight of 441.41 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one |
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| PubChem CID | 166517388 |
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| Molecular Formula | C23H18F3N3O3 |
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| Molecular Weight | 441.41 g/mol |
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| Exact Mass | 441.13 |
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| IUPAC Name | (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one |
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| SMILES | Cc1cc(C)c(/C=C2\C(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccc([N+](=O)[O-])cc32)[nH]1 |
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| InChI | InChI=1S/C23H18F3N3O3/c1-13-9-14(2)27-20(13)11-19-18-10-17(29(31)32)7-8-21(18)28(22(19)30)12-15-3-5-16(6-4-15)23(24,25)26/h3-11,27H,12H2,1-2H3/b19-11- |
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| InChIKey | JVQVZKKFWWKALM-ODLFYWEKSA-N |
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| XLogP | 5.65 |
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| TPSA | 79.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 441.41 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 166517388) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one is Cc1cc(C)c(/C=C2\C(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccc([N+](=O)[O-])cc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one?
The InChIKey is JVQVZKKFWWKALM-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-13-9-14(2)27-20(13)11-19-18-10-17(29(31)32)7-8-21(18)28(22(19)30)12-15-3-5-16(6-4-15)23(24,25)26/h3-11,27H,12H2,1-2H3/b19-11-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 441.41 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 166517388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).